compound 1 [PMID: 20005102]   Click here for help

GtoPdb Ligand ID: 8181

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 1 was used as the starting molecular structure for the design and development of AKT (protein kinase B) inhibitors with improved drug-like properties and kinase selectivity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 105.75
Molecular weight 463.2
XLogP 5.17
No. Lipinski's rules broken 1
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Canonical SMILES NC(Cc1c[nH]c2c1cccc2)COc1cnc(c(c1)c1ccc2c(c1)c(C)[nH]n2)c1cocc1
Isomeric SMILES N[C@@H](Cc1c[nH]c2c1cccc2)COc1cnc(c(c1)c1ccc2c(c1)c(C)[nH]n2)c1cocc1
InChI InChI=1S/C28H25N5O2/c1-17-24-11-18(6-7-27(24)33-32-17)25-12-22(14-31-28(25)19-8-9-34-15-19)35-16-21(29)10-20-13-30-26-5-3-2-4-23(20)26/h2-9,11-15,21,30H,10,16,29H2,1H3,(H,32,33)/t21-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL593490
GtoPdb PubChem SID 249565861
PubChem CID 46225540
RCSB PDB Ligand B99
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UniChem Compound Search for chemical match using the InChIKey XONRTPBYDAFIRW-NRFANRHFSA-N
UniChem Connectivity Search for chemical match using the InChIKey XONRTPBYDAFIRW-NRFANRHFSA-N